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Bioactive Compounds from Natural Sources: Discovery, Evaluation and Applications, 2nd Edition

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Natural Products Chemistry".

Deadline for manuscript submissions: 31 August 2025 | Viewed by 4182

Special Issue Editors

Dr. Tao Liu

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Guest Editor
Guangdong Provincial Key Laboratory of Pharmaceutical Bioactive Substances, School of Basic Medical Sciences, Guangdong Pharmaceutical University, Guangzhou 510006, China
Interests: natural product; drug discovery; pharmacology; biochemical engineering; purification; mass spectrometry; fatty acid; collagen
Special Issues, Collections and Topics in MDPI journals
Dr. Clementina Manera

E-Mail Website
Guest Editor
Department of Pharmacy, University of Pisa, 56126 Pisa, Italy
Interests: bioactive molecules; drug design and synthesis; endocannabinoid system modulators; neurodegenerative diseases; anticancer agents; anti-inflammatory activity
Special Issues, Collections and Topics in MDPI journals
Dr. Francesca Gado

E-Mail Website
Guest Editor
Department of Pharmaceutical Sciences (DISFARM), Università degli Studi di Milano, Via Mangiagalli 25, 20133 Milan, Italy
Interests: medicinal chemistry; drug synthesis; drug discovery; organic synthesis; endocannabinoid system modulators synthesis; polyphenols
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Bioactive compounds from natural sources and related structural analogues are attracting particular attention for their possible therapeutic potential and medical applications, especially for cancer, cardiovascular diseases, and infectious diseases. Nevertheless, bioactive compounds from complex matrix sources also present a great challenge to discovery, isolation, characterization, evaluation, and application. Improved isolation techniques, analytical tools, genome mining, engineering strategies, and microbial culturing advances are addressing such challenges and opening up new opportunities. The aim of this Special Issue is to collect important contributions in the field of bioactive compounds from plants, microbes, and animals. It covers research topics, including the following:

  1. The isolation, structural elucidation, synthesis, transformation, and chemical modification of bioactive compounds.
  2. Applications of advanced analytical technologies to bioactive compounds, including NMR, LC-MS, HRMS, IR, microcrystal electron diffraction, metabolomics, the profiling of responses to bioactive molecules at the single-cell level, genome-mining-driven discovery of bioactive compounds and related structural analogues, and the application of advanced microbial culturing approaches to identify new bioactive compounds.
  3. The potential therapeutic applications and mechanisms of natural and natural-derived bioactive compounds based on in vitro or in vivo experiments.

We encourage you to send research and review articles related to aspects relevant to this Special Issue topic. Bioactive evaluations of crude extracts are acceptable only as supporting data for pure isolates with well-characterized structures.

Dr. Tao Liu
Dr. Clementina Manera
Dr. Francesca Gado
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • bioactive compound
  • natural product
  • isolation
  • synthesis
  • structural elucidation
  • bioactivity evaluation

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Related Special Issue

Published Papers (5 papers)

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Research

20 pages, 3758 KiB  
Article
Study of Natural Dyes’ Liposomal Encapsulation in Food Dispersion Model Systems via High-Pressure Homogenization
by Lubomír Lapčík, Barbora Lapčíková, Tomáš Valenta, Martin Vašina, Pavlína Dudová and Miroslav Fišera
Molecules 2025, 30(8), 1845; https://doi.org/10.3390/molecules30081845 - 20 Apr 2025
Viewed by 188
Abstract
The aim of this study was to investigate the encapsulation of natural food dyes incorporated into liposomes in terms of particle size, rheological and colour properties, zeta potential, and encapsulation efficiency. The liposomes contained dye substances of anthocyanins from freeze-dried raspberry powder (R), [...] Read more.
The aim of this study was to investigate the encapsulation of natural food dyes incorporated into liposomes in terms of particle size, rheological and colour properties, zeta potential, and encapsulation efficiency. The liposomes contained dye substances of anthocyanins from freeze-dried raspberry powder (R), copper complexes of chlorophyllins (C), or commercial-grade β-carotene (B). The phospholipid envelope was composed of sunflower lecithin and carboxymethylcellulose sodium salt as a surface stabilizer treated by high-pressure homogenization. The median particle diameter of R and C systems fluctuated around 200 nm, while B systems showed a broader range of 165–405 nm. The rheological results demonstrated a specific flow behaviour pattern dependent on the rotational shear applied, indicating a flow-induced structural change in the dispersions. Samples were characterized by a translucent profile with relatively high lightness, accompanied by a hue angle (h*) typical of the dye encapsulated. The zeta potential was approx. −30 mV, showing electrokinetically stabilized dispersions. The encapsulation efficiency (EE) varied significantly, with the highest EE observed for anthocyanins, ranging from 36.17 to 84.61%. The chlorophyll encapsulation was the least effective, determined in the range between 1.82 and 16.03%. Based on the suitability index, optimal liposomal formulations were evaluated by means of the Central Composite Design (CCD). Full article
(This article belongs to the Special Issue Bioactive Compounds from Natural Sources: Discovery, Evaluation and Applications, 2nd Edition)
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14 pages, 4393 KiB  
Article
Structural Characterization of Polysaccharides from Noni (Morinda citrifolia L.) Juice and Their Preventive Effect on Oxidative Stress Activity
by Bin Zhang, Xiaoyu Wei, Peiwen Du, Huangqun Luo, Lanfang Hu, Liping Guan and Guangying Chen
Molecules 2025, 30(5), 1103; https://doi.org/10.3390/molecules30051103 - 27 Feb 2025
Viewed by 568
Abstract
Polysaccharides are very promising molecules in the field of pharmacotherapy. Knowing this, the aim of this study was to extract, characterize, and evaluate the action of the polysaccharides in noni juice, using biological models of Type 2 diabetes mellitus processes. In this study, [...] Read more.
Polysaccharides are very promising molecules in the field of pharmacotherapy. Knowing this, the aim of this study was to extract, characterize, and evaluate the action of the polysaccharides in noni juice, using biological models of Type 2 diabetes mellitus processes. In this study, one polysaccharide named NJSPd−1 was separated from fermented noni fruit juice. The characterization assay showed that NJSPd−1 had a molecular weight (Mw) of 18,545 Da. NJSPd−1 consisted of galacturonic acid, galactose, rhamnose, and arabinose, with a molar ratio of 28.79:20.34:19.80:18.84 according to HPGPC analysis, and the glycosidic bond mainly included →4)-α-D-GalAp-(1→, 4)-β-D-Glcp-(1→, →2)-α-L-Rhap-(1→, and →3)-α-L-Araf-(1→. The prevention of oxidative stress activities by NJSPd−1 was evaluated using high-glucose-induced oxidative stress in HepG2 cells. In vitro results showed that NJSPd−1 influenced the downregulation of the proteins and genes Nrf2, Keap1, HO-1, and NQO1 in HepG2 cells. These results suggest that NJSPd−1 exerted a protective effect against oxidative stress in HepG2 cells by activating the Nrf2/HO-1/NQO1 signaling pathway. Full article
(This article belongs to the Special Issue Bioactive Compounds from Natural Sources: Discovery, Evaluation and Applications, 2nd Edition)
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15 pages, 2181 KiB  
Article
Characterization and Otoprotective Effects of Polysaccharides from Arthrospira platensis
by Matteo Banti, Mercedes Garcia-Gil, Lorenzo Guidotti, Graziano Di Giuseppe, Simona Rapposelli, Daniela Monti, Silvia Tampucci, Marinella De Leo, Francesca Gado, Paola Nieri and Clementina Manera
Molecules 2025, 30(2), 224; https://doi.org/10.3390/molecules30020224 - 8 Jan 2025
Viewed by 847
Abstract
Hearing loss is one of the most common sensory disorders in humans, and a large number of cases are due to ear cell damage caused by ototoxic drugs including anticancer agents, such as cisplatin. The recent literature reported that hearing loss is promoted [...] Read more.
Hearing loss is one of the most common sensory disorders in humans, and a large number of cases are due to ear cell damage caused by ototoxic drugs including anticancer agents, such as cisplatin. The recent literature reported that hearing loss is promoted by an excessive generation of reactive oxygen species (ROS) in cochlea cells, which causes oxidative stress. Recently, polysaccharides from the cyanobacterium Arthrospira platensis showed many biological activities, including antioxidant activity, suggesting their potential use to combat hearing loss. On these bases, this study describes the extraction, purification, and characterization of water-soluble polysaccharides from A. platensis (SPPs) and the investigation of their protective role against cisplatin toxicity on House Ear Institute-Organ of Corti (HEI-OC1) cells. The results showed that SPPs (5–80 µg/mL) induced a dose-dependent increase in viability, statistically significant at 40 µg/mL and 80 µg/mL. Moreover, SPPs, evaluated at 80 µg/mL, inhibited the cisplatin-induced ROS level increase in HEI-OC1. This evidence highlights the potential of SPPs as natural candidates to protect cochlear ear cells against ototoxic oxidative agents. Moreover, in view of the potential use of microalgal polysaccharides to realize hydrogels, SPPs could also represent a healthy carrier for other topically administered otoprotective agents. Full article
(This article belongs to the Special Issue Bioactive Compounds from Natural Sources: Discovery, Evaluation and Applications, 2nd Edition)
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10 pages, 4785 KiB  
Article
Dereplication of Natural Product Antifungals via Liquid Chromatography–Tandem Mass Spectrometry and Chemical Genomics
by Nathaniel J. Brittin, David J. Aceti, Doug R. Braun, Josephine M. Anderson, Spencer S. Ericksen, Scott R. Rajski, Cameron R. Currie, David R. Andes and Tim S. Bugni
Molecules 2025, 30(1), 77; https://doi.org/10.3390/molecules30010077 - 28 Dec 2024
Viewed by 1159
Abstract
Recently expanded reports of multidrug-resistant fungal infections underscore the need to develop new and more efficient methods for antifungal drug discovery. A ubiquitous problem in natural product drug discovery campaigns is the rediscovery of known compounds or their relatives; accordingly, we have integrated [...] Read more.
Recently expanded reports of multidrug-resistant fungal infections underscore the need to develop new and more efficient methods for antifungal drug discovery. A ubiquitous problem in natural product drug discovery campaigns is the rediscovery of known compounds or their relatives; accordingly, we have integrated Liquid Chromatography–Tandem Mass Spectrometry (LC-MS/MS) for structural dereplication and Yeast Chemical Genomics for bioprocess evaluation into a screening platform to identify such compounds early in the screening process. We identified 450 fractions inhibiting Candida albicans and the resistant strains of C. auris and C. glabrata among more than 40,000 natural product fractions. LC-MS/MS and chemical genomics were then used to identify those with known chemistry and mechanisms of action. The parallel deployment of these orthogonal methods improved the detection of unwanted compound classes over the methods applied individually. Full article
(This article belongs to the Special Issue Bioactive Compounds from Natural Sources: Discovery, Evaluation and Applications, 2nd Edition)
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30 pages, 4917 KiB  
Article
Polyphenolic Compounds in the Stems of Raspberry (Rubus idaeus) Growing Wild and Cultivated
by Ain Raal, Anni Vahtra, Oleh Koshovyi, Tetiana Ilina, Alla Kovalyova and Tõnu Püssa
Molecules 2024, 29(21), 5016; https://doi.org/10.3390/molecules29215016 - 23 Oct 2024
Viewed by 1162
Abstract
The stems of Rubus idaeus L., a byproduct of the fruit–food industry, are known sources of bioactive compounds. The main objective of this study was to investigate the composition of polyphenolic compounds in R. idaeus stems. Seven cultivated raspberry varieties, thirteen garden samples, [...] Read more.
The stems of Rubus idaeus L., a byproduct of the fruit–food industry, are known sources of bioactive compounds. The main objective of this study was to investigate the composition of polyphenolic compounds in R. idaeus stems. Seven cultivated raspberry varieties, thirteen garden samples, including five well-known raspberry varieties, and thirteen wild raspberry samples from different locations in Estonia were analyzed. The HPLC-MS method detected 62 substances, of which 42 were identified, 12 were tentatively identified, and 8 compounds remained unknown. Protocatechuic acid pentoside was dominant in most varieties and in all garden and wild raspberry samples. Dihydroxybenzoic acid hexoside 1, p-coumaroyl quinic acid 1, quercetin 4’-glucuronide, and p-coumaric acid glycoside were found in significant quantities. Correlations among the contents of individual compounds were established. When studying the dynamics of polyphenolic compound accumulation in, for example, the GR1 sample over a year, it was found that, in raspberry stems, the largest amount of them accumulated in April and slightly less in January and October. Investigating the dependence of the accumulation of polyphenols on the parts of the stem, it was found that the upper parts have the highest phenolic contents. Therefore, it is recommended to harvest approximately the upper third of the stem. Full article
(This article belongs to the Special Issue Bioactive Compounds from Natural Sources: Discovery, Evaluation and Applications, 2nd Edition)
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